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12 results in Authors: Marc Van der Kamp

Theoretical and Computational Chemistry

Working Paper

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Sofia Oliveira, Marc van der Kamp, James Spencer, Adrian Mulholland

Version 1 posted 25 April 2024

117

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Catalysis

Working Paper

Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation

Prabhakar L. Srivastava, Sam T. Johns, Angus Voice, Katharine Morley, Andrés M. Escorcia, David J. Miller, Rudolf K. Allemann, Marc W. Van der Kamp

Version 2 posted 25 June 2024

262

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Theoretical and Computational Chemistry

Working Paper

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods, Iñaki Tuñón, Marc W. van der Kamp

Version 2 posted 27 February 2024

679

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Biological and Medicinal Chemistry

Working Paper

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Viivi Hirvonen, Tal Moshe Weizmann, Adrian Mulholland, James Spencer, Marc van der Kamp

Version 2 posted 23 March 2022

357

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Citations

Biological and Medicinal Chemistry

Working Paper

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

Kirill Zinovjev, Marc W. van der Kamp

Version 2 posted 16 June 2020

2,259

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Theoretical and Computational Chemistry

Working Paper

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Rory Crean, Michal Biler, Marc van der Kamp, Alvan C. Hengge, Shina Caroline Lynn Kamerlin

Version 2 posted 05 February 2021

732

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Biological and Medicinal Chemistry

Working Paper

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Version 1 posted 19 April 2022

363

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Catalysis

Working Paper

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Stefano Artin Serapian, John Crosby, Matthew P. Crump, Marc W. van der Kamp

Version 2 posted 23 March 2022

441

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Biological and Medicinal Chemistry

Working Paper

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Version 1 posted 28 January 2020

504

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Biological and Medicinal Chemistry

Working Paper

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Stefano Artin Serapian, Marc van der Kamp

Version 1 posted 04 December 2018

711

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12 results in Marc Van der Kamp in Authors: Marc Van der Kamp

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

12 results in Authors: Marc Van der Kamp